[CP2K-user] [CP2K:18932] Re: Multiple non-bonded forces for atom pairs in FIST

[Marcella Iannuzzi]

Hello

It should work. the potentials are additive
best
marcella

On Friday, June 16, 2023 at 10:20:33 AM UTC+2 Rajorshi Chattopadhyay wrote:

> Hello all,
>
> I am trying to run simulations with a new potential which is not available 
> in Cp2k FIST. This potential is very similar to the BMHFT/BMHFTD potentials 
> in FIST, except that this has 2 exponential repulsive walls instead of 1. 
> Can this be done by creating two different &BMHFT code blocks for each atom 
> pair where the first repulsive wall and dispersion terms are put in the 
> first block and the second repulsive wall is put in the second block ? Will 
> the second block override the first block ?
>
> I thank you in advance for your help/suggestions.
>
> -- 
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
>

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